1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C26H37N7O — CID 174199883

IUPAC1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(NC(Cc5ncc[nH]5)CC(C)C)n3)CCCC4)C2)C1
InChIInChI=1S/C26H37N7O/c1-4-23(34)33-16-26(17-33)9-12-32(15-26)25-30-21-8-6-5-7-20(21)24(31-25)29-19(13-18(2)3)14-22-27-10-11-28-22/h4,10-11,18-19H,1,5-9,12-17H2,2-3H3,(H,27,28)(H,29,30,31)
InChIKeyGITJHJYUGGFHQZ-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.37
Rot. Bonds8

About 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 174199883) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID174199883
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(NC(Cc5ncc[nH]5)CC(C)C)n3)CCCC4)C2)C1
InChIInChI=1S/C26H37N7O/c1-4-23(34)33-16-26(17-33)9-12-32(15-26)25-30-21-8-6-5-7-20(21)24(31-25)29-19(13-18(2)3)14-22-27-10-11-28-22/h4,10-11,18-19H,1,5-9,12-17H2,2-3H3,(H,27,28)(H,29,30,31)
InChIKeyGITJHJYUGGFHQZ-UHFFFAOYSA-N
XLogP3.37
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 174199883) is 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(NC(Cc5ncc[nH]5)CC(C)C)n3)CCCC4)C2)C1.
What is the InChIKey of 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is GITJHJYUGGFHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O/c1-4-23(34)33-16-26(17-33)9-12-32(15-26)25-30-21-8-6-5-7-20(21)24(31-25)29-19(13-18(2)3)14-22-27-10-11-28-22/h4,10-11,18-19H,1,5-9,12-17H2,2-3H3,(H,27,28)(H,29,30,31).
What are the key properties of 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 463.63 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[[1-(1H-imidazol-2-yl)-4-methylpentan-2-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 174199883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).